(Z)-N-Hydroxy-7-(4-(2-(5-oxo-3-phenyl-4-(2-(thiazol-2-yl)-hydrazineylidene)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)-phenoxy)heptanamide

ID: ALA4756429

Chembl Id: CHEMBL4756429

PubChem CID: 162655464

Max Phase: Preclinical

Molecular Formula: C28H27N7O4S2

Molecular Weight: 589.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO

Standard InChI:  InChI=1S/C28H27N7O4S2/c36-23(34-38)10-6-1-2-7-16-39-21-13-11-19(12-14-21)22-18-41-28(30-22)35-26(37)25(31-32-27-29-15-17-40-27)24(33-35)20-8-4-3-5-9-20/h3-5,8-9,11-15,17-18,38H,1-2,6-7,10,16H2,(H,29,32)(H,34,36)/b31-25-

Standard InChI Key:  WNPRYDAXWFKUSN-GDWJVWIDSA-N

Alternative Forms

1. Parent:

   

   ALA4756429

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 589.70

Molecular Weight (Monoisotopic): 589.1566

AlogP: 5.32

#Rotatable Bonds: 13

Polar Surface Area: 141.40

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.15

CX Basic pKa: 2.78

CX LogP: 6.51

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.38

References

1. Liang T,Zhou Y,Elhassan RM,Hou X,Yang X,Fang H.  (2020)  HDAC-Bax Multiple Ligands Enhance Bax-Dependent Apoptosis in HeLa Cells.,  63  (20.0): [PMID:33021789] [10.1021/acs.jmedchem.0c01454]

Source

Source(1):

• Scientific Literature